HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 12.800 | 10.456 | 34.672 | 90.00 | 108.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.443 | 10.292 | 33.645 | 90.00 | 108.51 | 90.00 | -2856.995 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.537 | 10.244 | 33.821 | 90.00 | 108.78 | 90.00 | -316192.615 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 12.792 | 10.440 | 34.526 | 90.00 | 108.96 | 90.00 | -2840.427 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.501 | 10.249 | 33.790 | 90.00 | 109.24 | 90.00 | -2856.976 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.587 | 10.168 | 34.107 | 90.00 | 109.71 | 90.00 | -316192.529 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.742 | 10.320 | 34.454 | 90.00 | 109.49 | 90.00 | -2840.422 eV | 0.46% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.